N-(2,4-dimethoxyphenyl)-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxamide

• ChemBase编号: 532936
• 分子式: C22H23F3N2O4
• 平均质量: 436.4242296
• 单一同位素质量: 436.16099189
• SMILES: C(=O)(N1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H23F3N2O4/c1-30-17-8-9-18(19(12-17)31-2)26-21(29)27-10-4-6-15(13-27)20(28)14-5-3-7-16(11-14)22(23,24)25/h3,5,7-9,11-12,15H,4,6,10,13H2,1-2H3,(H,26,29)
• InChIKey: WFXBAFUSILJGIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethoxyphenyl)-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxamide
• IUPAC传统名: N-(2,4-dimethoxyphenyl)-3-[3-(trifluoromethyl)benzoyl]piperidine-1-carboxamide
• 别名: N-(2,4-dimethoxyphenyl)-3-[3-(trifluoromethyl)benzoyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.195869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8705258
• LogD (pH = 7.4): 3.8705194
• Log P: 3.8705258
• 摩尔折射率: 110.3362 cm^3
• 极化性: 40.625607 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.15
• LOG S: -5.89
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 3